[(2S)-2-(dodecanoylamino)propanoyl] (2S)-2,6-diaminohexanoate

C21H41N3O4 — CID 87917989

IUPAC[(2S)-2-(dodecanoylamino)propanoyl] (2S)-2,6-diaminohexanoate
SMILESCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)OC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C21H41N3O4/c1-3-4-5-6-7-8-9-10-11-15-19(25)24-17(2)20(26)28-21(27)18(23)14-12-13-16-22/h17-18H,3-16,22-23H2,1-2H3,(H,24,25)/t17-,18-/m0/s1
InChIKeyZRLMKEUULNGANE-ROUUACIJSA-N
MW399.58 g/mol
LogP2.94
Rot. Bonds17

About [(2S)-2-(dodecanoylamino)propanoyl] (2S)-2,6-diaminohexanoate

[(2S)-2-(dodecanoylamino)propanoyl] (2S)-2,6-diaminohexanoate (PubChem CID 87917989) has the molecular formula C21H41N3O4 and a molecular weight of 399.58 g/mol. Its IUPAC name is [(2S)-2-(dodecanoylamino)propanoyl] (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Name[(2S)-2-(dodecanoylamino)propanoyl] (2S)-2,6-diaminohexanoate
PubChem CID87917989
Molecular FormulaC21H41N3O4
Molecular Weight399.58 g/mol
Exact Mass399.31
IUPAC Name[(2S)-2-(dodecanoylamino)propanoyl] (2S)-2,6-diaminohexanoate
SMILESCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)OC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C21H41N3O4/c1-3-4-5-6-7-8-9-10-11-15-19(25)24-17(2)20(26)28-21(27)18(23)14-12-13-16-22/h17-18H,3-16,22-23H2,1-2H3,(H,24,25)/t17-,18-/m0/s1
InChIKeyZRLMKEUULNGANE-ROUUACIJSA-N
XLogP2.94
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(decanoylamino)propanoic acid;2,6-diaminohexanoic acid
CID 87876051
N-(6-aminohexan-2-yl)octanamide
CID 123172105
8-amino-N-[1-(8-aminooctanoylamino)octyl]octanamide
CID 18787747
N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]hexadecanamide
CID 46865228
methyl 6-amino-2-(tridecanoylamino)hexanoate
CID 19368986
ethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate
CID 87749566
methyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764114
hexyl 2-(pentanoylamino)propanoate
CID 6420522
[(2R)-2,5-diaminopentanoyl] hexanoate
CID 57208303
propan-2-yl 2-(dodecanoylamino)propanoate
CID 18625142
zinc bis((2S)-6-amino-2-(dodecanoylamino)hexanoate)
CID 157255279
N-(4-aminobutan-2-yl)octanamide
CID 62087208

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(dodecanoylamino)propanoyl] (2S)-2,6-diaminohexanoate?
The IUPAC name of [(2S)-2-(dodecanoylamino)propanoyl] (2S)-2,6-diaminohexanoate (CID 87917989) is [(2S)-2-(dodecanoylamino)propanoyl] (2S)-2,6-diaminohexanoate.
What is the SMILES notation for [(2S)-2-(dodecanoylamino)propanoyl] (2S)-2,6-diaminohexanoate?
The canonical SMILES for [(2S)-2-(dodecanoylamino)propanoyl] (2S)-2,6-diaminohexanoate is CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)OC(=O)[C@@H](N)CCCCN.
What is the InChIKey of [(2S)-2-(dodecanoylamino)propanoyl] (2S)-2,6-diaminohexanoate?
The InChIKey is ZRLMKEUULNGANE-ROUUACIJSA-N. The full InChI is InChI=1S/C21H41N3O4/c1-3-4-5-6-7-8-9-10-11-15-19(25)24-17(2)20(26)28-21(27)18(23)14-12-13-16-22/h17-18H,3-16,22-23H2,1-2H3,(H,24,25)/t17-,18-/m0/s1.
What are the key properties of [(2S)-2-(dodecanoylamino)propanoyl] (2S)-2,6-diaminohexanoate?
[(2S)-2-(dodecanoylamino)propanoyl] (2S)-2,6-diaminohexanoate has a molecular weight of 399.58 g/mol, XLogP of 2.94, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(dodecanoylamino)propanoyl] (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 87917989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).